CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-5226.881284
Energy at 298.15K	-5226.891438
HF Energy	-5226.881284
Nuclear repulsion energy	416.451708

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3114	2999	0.00
2	A_g	1483	1429	0.00
3	A_g	1289	1241	0.00
4	A_g	1075	1035	0.00
5	A_g	668	644	0.00
6	A_g	189	182	0.00
7	A_u	3200	3082	0.74
8	A_u	1110	1069	4.65
9	A_u	761	733	6.23
10	A_u	106	102	4.32
11	B_g	3177	3060	0.00
12	B_g	1288	1240	0.00
13	B_g	949	914	0.00
14	B_u	3122	3007	6.73
15	B_u	1476	1422	8.52
16	B_u	1216	1171	56.95
17	B_u	595	573	74.70
18	B_u	178	172	7.65

Unscaled Zero Point Vibrational Energy (zpe) 12498.7 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 12037.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G**

A	B	C
0.95091	0.01960	0.01934

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.570	0.000
C2	-0.492	-0.570	0.000
Br3	-0.492	2.270	0.000
Br4	0.492	-2.270	0.000
H5	1.114	0.578	0.892
H6	1.114	0.578	-0.892
H7	-1.114	-0.578	0.892
H8	-1.114	-0.578	-0.892

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5061	1.9642	2.8403	1.0877	1.0877	2.1664	2.1664
C2	1.5061		2.8403	1.9642	2.1664	2.1664	1.0877	1.0877
Br3	1.9642	2.8403		4.6456	2.4978	2.4978	3.0486	3.0486
Br4	2.8403	1.9642	4.6456		3.0486	3.0486	2.4978	2.4978
H5	1.0877	2.1664	2.4978	3.0486		1.7842	2.5102	3.0797
H6	1.0877	2.1664	2.4978	3.0486	1.7842		3.0797	2.5102
H7	2.1664	1.0877	3.0486	2.4978	2.5102	3.0797		1.7842
H8	2.1664	1.0877	3.0486	2.4978	3.0797	2.5102	1.7842

picture of Ethane, 1,2-dibromo- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	109.152	C1	C2	H7	112.278
C1	C2	H8	112.278	C2	C1	Br3	109.152
C2	C1	H5	112.278	C2	C1	H6	112.278
Br3	C1	H5	106.284	Br3	C1	H6	106.284
Br4	C2	H7	106.284	Br4	C2	H8	106.284
H5	C1	H6	110.203	H7	C2	H8	110.203

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.338
2	C	-0.338
3	Br	-0.061
4	Br	-0.061
5	H	0.200
6	H	0.200
7	H	0.200
8	H	0.200

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.743	1.284	0.000
y	1.284	-55.686	0.000
z	0.000	0.000	-49.428

Traceless
	x	y	z
x	3.813	1.284	0.000
y	1.284	-6.600	0.000
z	0.000	0.000	2.787

Polar
3z²-r²	5.574
x²-y²	6.942
xy	1.284
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.723	-2.105	0.000
y	-2.105	12.893	0.000
z	0.000	0.000	5.453

<r²> (average value of r²) Å²

<r²>	426.003
(<r²>)^1/2	20.640

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-5226.877639
Energy at 298.15K
HF Energy	-5226.877639
Nuclear repulsion energy	449.491631

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3157	3040	0.02	101.94	0.75	0.86
2	A	3095	2981	14.92	241.74	0.02	0.03
3	A	1460	1406	1.40	4.01	0.66	0.80
4	A	1313	1264	23.25	4.49	0.60	0.75
5	A	1197	1153	2.40	14.53	0.75	0.86
6	A	1043	1004	0.70	2.71	0.56	0.72
7	A	910	876	9.24	8.67	0.43	0.60
8	A	561	540	8.36	16.52	0.08	0.14
9	A	229	220	1.18	1.74	0.47	0.64
10	A	78	75	0.22	1.43	0.73	0.84
11	B	3170	3053	1.44	29.70	0.75	0.86
12	B	3087	2973	2.34	54.33	0.75	0.86
13	B	1454	1400	13.33	13.68	0.75	0.86
14	B	1281	1233	68.95	2.18	0.75	0.86
15	B	1127	1086	3.13	5.38	0.75	0.86
16	B	847	816	22.95	1.59	0.75	0.86
17	B	594	572	16.63	10.57	0.75	0.86
18	B	356	343	6.76	2.64	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12478.6 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 12018.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G**

A	B	C
0.25558	0.03027	0.02783

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.687	1.177
C2	-0.309	-0.687	1.177
Br3	-0.309	1.816	-0.293
Br4	0.309	-1.816	-0.293
H5	0.024	1.213	2.090
H6	1.394	0.649	1.101
H7	-0.024	-1.213	2.090
H8	-1.394	-0.649	1.101

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5067	1.9534	2.9030	1.0913	1.0884	2.1340	2.1654
C2	1.5067		2.9030	1.9534	2.1340	2.1654	1.0913	1.0884
Br3	1.9534	2.9030		3.6843	2.4807	2.4907	3.8644	3.0330
Br4	2.9030	1.9534	3.6843		3.8644	3.0330	2.4807	2.4907
H5	1.0913	2.1340	2.4807	3.8644		1.7809	2.4257	2.5403
H6	1.0884	2.1654	2.4907	3.0330	1.7809		2.5403	3.0748
H7	2.1340	1.0913	3.8644	2.4807	2.4257	2.5403		1.7809
H8	2.1654	1.0884	3.0330	2.4907	2.5403	3.0748	1.7809

picture of Ethane, 1,2-dibromo- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	113.441	C1	C2	H7	109.408
C1	C2	H8	112.109	C2	C1	Br3	113.441
C2	C1	H5	109.408	C2	C1	H6	112.109
Br3	C1	H5	105.607	Br3	C1	H6	106.437
Br4	C2	H7	105.607	Br4	C2	H8	106.437
H5	C1	H6	109.579	H7	C2	H8	109.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.335
2	C	-0.335
3	Br	-0.049
4	Br	-0.049
5	H	0.185
6	H	0.198
7	H	0.185
8	H	0.198

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	2.682	2.682
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.154	0.871	0.000
y	0.871	-53.705	0.000
z	0.000	0.000	-44.914

Traceless
	x	y	z
x	0.156	0.871	0.000
y	0.871	-6.671	0.000
z	0.000	0.000	6.515

Polar
3z²-r²	13.030
x²-y²	4.551
xy	0.871
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.945	-0.819	0.000
y	-0.819	9.390	0.000
z	0.000	0.000	8.192

<r²> (average value of r²) Å²

<r²>	316.589
(<r²>)^1/2	17.793

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)

using model chemistry: B3PW91/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: B3PW91/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)